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[ CAS No. 147-24-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 147-24-0
Chemical Structure| 147-24-0
Structure of 147-24-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 147-24-0 ]

CAS No. :147-24-0 MDL No. :MFCD00012479
Formula : C17H22ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :PCHPORCSPXIHLZ-UHFFFAOYSA-N
M.W : 291.81 Pubchem ID :8980
Synonyms :
Diphenhydramine (hydrochloride);DPH;Difenhydramine;Diphenhydramine hydrochloride
Chemical Name :2-(Benzhydryloxy)-N,N-dimethylethanamine hydrochloride

Calculated chemistry of [ 147-24-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 86.07
TPSA : 12.47 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.07
Log Po/w (WLOGP) : 3.83
Log Po/w (MLOGP) : 3.4
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 2.95

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.26
Solubility : 0.016 mg/ml ; 0.0000548 mol/l
Class : Moderately soluble
Log S (Ali) : -4.04
Solubility : 0.0268 mg/ml ; 0.0000919 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.63
Solubility : 0.000687 mg/ml ; 0.00000236 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.66

Safety of [ 147-24-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P301+P312+P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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