2,3-Diaminophenol

Introduction

CAS No. :	59649-56-8	MDL No. :	MFCD00075199
Formula :	C6H8N2O	Boiling Point :	-
Linear Structure Formula :	(H2N)2(C6H3)OH	InChI Key :	PCAXITAPTVOLGL-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	579937
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	37.27
TPSA :	72.27 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 :	Yes
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.47
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	7.33 mg/ml ; 0.059 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	6.57 mg/ml ; 0.0529 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	10.8 mg/ml ; 0.0871 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-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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