(S)-2-Amino-2-(2-chlorophenyl)ethanol

Introduction

CAS No. :	213990-63-7	MDL No. :	MFCD09253611
Formula :	C8H10ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HALZSHRJUMADMG-MRVPVSSYSA-N
M.W :	171.62	Pubchem ID :	14853160
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 :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.06 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	5.86 mg/ml ; 0.0341 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 :	1.71

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

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