4-Chlorobenzene-1,2-diamine

Introduction

CAS No. :	95-83-0	MDL No. :	MFCD00011691
Formula :	C6H7ClN2	Boiling Point :	-
Linear Structure Formula :	(NH2)2C6H3Cl	InChI Key :	BXIXXXYDDJVHDL-UHFFFAOYSA-N
M.W :	142.59	Pubchem ID :	7263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.26
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.35 mg/ml ; 0.00947 mol/l
Class :	Soluble
Log S (Ali) :	-1.97
Solubility :	1.52 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.766 mg/ml ; 0.00537 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P202-P201-P271-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P304+P340+P312-P403+P233-P405	UN#:	N/A
Hazard Statements:	H315-H319-H341-H351-H335	Packing Group:	N/A
GHS Pictogram:

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