1-Amino-3-chloropropan-2-ol hydrochloride

Introduction

CAS No. :	62037-46-1	MDL No. :	MFCD01697322
Formula :	C3H9Cl2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZCPJBHYNOFIAPJ-UHFFFAOYSA-N
M.W :	146.02	Pubchem ID :	147580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	32.17
TPSA :	46.25 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	32.6 mg/ml ; 0.223 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	38.0 mg/ml ; 0.26 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	64.3 mg/ml ; 0.441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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