2-Amino-2-(3-chlorophenyl)ethanol

Introduction

CAS No. :	179811-63-3	MDL No. :	MFCD12827190
Formula :	C8H10ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HLXHAXFWWGYXQW-UHFFFAOYSA-N
M.W :	171.62	Pubchem ID :	10953980
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.09
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.8 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	8.38 mg/ml ; 0.0489 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.51 mg/ml ; 0.00297 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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