N1-Phenylbenzene-1,2-diamine

Introduction

CAS No. :	534-85-0	MDL No. :	MFCD00007685
Formula :	C12H12N2	Boiling Point :	-
Linear Structure Formula :	C6H4(NH2)(NHC6H5)	InChI Key :	NFCPRRWCTNLGSN-UHFFFAOYSA-N
M.W :	184.24	Pubchem ID :	68297
Synonyms :		Chemical Name :	N1-Phenylbenzene-1,2-diamine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.39
TPSA :	38.05 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.107 mg/ml ; 0.000581 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.107 mg/ml ; 0.000582 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00455 mg/ml ; 0.0000247 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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