(3-Amino-5-methoxyphenyl)methanol

Introduction

CAS No. :	1261566-52-2	MDL No. :	MFCD18389739
Formula :	C8H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBQVGJBNCBRABM-UHFFFAOYSA-N
M.W :	153.18	Pubchem ID :	54025134
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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	8.24 mg/ml ; 0.0538 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	13.4 mg/ml ; 0.0874 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 :	1.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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