(2-(Aminomethyl)phenyl)methanol

Introduction

CAS No. :	4152-92-5	MDL No. :	MFCD09035091
Formula :	C8H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FTFHSGKASINZBY-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	11275036
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	40.24
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	16.0 mg/ml ; 0.117 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	53.6 mg/ml ; 0.391 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	0.784 mg/ml ; 0.00571 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:
Precautionary Statements:	P264-P270-P280-P305+P351+P338-P310-P330-P501	UN#:
Hazard Statements:	H302-H318	Packing Group:
GHS Pictogram:

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