(3-Amino-4-methoxyphenyl)methanol

Introduction

CAS No. :	113928-90-8	MDL No. :	MFCD11213560
Formula :	C8H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WPUAJRPNIWMHET-UHFFFAOYSA-N
M.W :	153.18	Pubchem ID :	43164959
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 :	43.47
TPSA :	55.48 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	6.53 mg/ml ; 0.0427 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	9.13 mg/ml ; 0.0596 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.61 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

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

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