(2-Amino-5-nitrophenyl)methanol

Introduction

CAS No. :	77242-30-9	MDL No. :	MFCD09834918
Formula :	C7H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XEALBFKUNCXFTO-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	3018706
Synonyms :		Chemical Name :	(2-Amino-5-nitrophenyl)methanol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.8
TPSA :	92.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	-1.19
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	4.35 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (Ali) :	-2.25
Solubility :	0.94 mg/ml ; 0.00559 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	9.61 mg/ml ; 0.0571 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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