5-Amino-2-methylphenol

Introduction

CAS No. :	2835-95-2	MDL No. :	MFCD00043922
Formula :	C7H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBFYESDCPWWCHN-UHFFFAOYSA-N
M.W :	123.15	Pubchem ID :	17818
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.45 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	1.58 mg/ml ; 0.0128 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319-H303	Packing Group:	N/A
GHS Pictogram:

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