4-Phenoxybenzene-1,2-diamine

Introduction

CAS No. :	13940-96-0	MDL No. :	MFCD09038592
Formula :	C12H12N2O	Boiling Point :	No data available
Linear Structure Formula :	C6H3(NH2)2(OC6H5)	InChI Key :	FJVIHKKXPLPDSV-UHFFFAOYSA-N
M.W :	200.24	Pubchem ID :	10655643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.77
TPSA :	61.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.244 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.159 mg/ml ; 0.000794 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0229 mg/ml ; 0.000114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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