(2S)-(+)-3-Chloropropane-1,2-diol

Introduction

CAS No. :	60827-45-4	MDL No. :	MFCD00210270
Formula :	C3H7ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSZWWUDQMAHNAQ-GSVOUGTGSA-N
M.W :	110.54	Pubchem ID :	148904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	23.65
TPSA :	40.46 Ų

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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	-0.49
Log Po/w (WLOGP) :	-0.42
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	0.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.08
Solubility :	91.0 mg/ml ; 0.823 mol/l
Class :	Very soluble
Log S (Ali) :	0.11
Solubility :	142.0 mg/ml ; 1.28 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.14
Solubility :	79.7 mg/ml ; 0.721 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310-P302+P352-P305+P351+P338-P310-P322-P330-P363-P405-P501	UN#:	2689
Hazard Statements:	H301-H312-H318	Packing Group:	Ⅲ
GHS Pictogram:

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