N1-(4-Chlorophenyl)benzene-1,2-diamine

Introduction

CAS No. :	68817-71-0	MDL No. :	MFCD00007686
Formula :	C12H11ClN2	Boiling Point :	-
Linear Structure Formula :	C6H4NH2NHC6H4Cl	InChI Key :	WEUBIWJPIRTWDF-UHFFFAOYSA-N
M.W :	218.68	Pubchem ID :	522323
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	65.4
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) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0343 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0282 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.23
Solubility :	0.00129 mg/ml ; 0.00000589 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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