2-Amino-4-methylphenol

Introduction

CAS No. :	95-84-1	MDL No. :	MFCD00007699
Formula :	C7H9NO	Boiling Point :	-
Linear Structure Formula :	(HO)C6H3(CH3)(NH2)	InChI Key :	ZMXYNJXDULEQCK-UHFFFAOYSA-N
M.W :	123.15	Pubchem ID :	7264
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.84
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 :	Yes
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	1.83 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	2.31 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	1.93 mg/ml ; 0.0157 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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