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[ CAS No. 1883-09-6 ] {[proInfo.proName]}

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Chemical Structure| 1883-09-6
Chemical Structure| 1883-09-6
Structure of 1883-09-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1883-09-6 ]

CAS No. :1883-09-6 MDL No. :MFCD00064561
Formula : C4H12Cl2N2O2 Boiling Point : -
Linear Structure Formula :(NH2)2(CH2)2CHC(O)OH·HCl InChI Key :CKAAWCHIBBNLOJ-QTNFYWBSSA-N
M.W : 191.06 Pubchem ID :2724265
Synonyms :
Chemical Name :(S)-2,4-Diaminobutanoic acid dihydrochloride

Calculated chemistry of [ 1883-09-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 42.46
TPSA : 89.34 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -3.04
Log Po/w (WLOGP) : 0.35
Log Po/w (MLOGP) : -2.67
Log Po/w (SILICOS-IT) : -1.43
Consensus Log Po/w : -1.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.09
Solubility : 2340.0 mg/ml ; 12.3 mol/l
Class : Highly soluble
Log S (Ali) : 1.73
Solubility : 10200.0 mg/ml ; 53.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.66
Solubility : 869.0 mg/ml ; 4.55 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 1883-09-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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