2-Chlorobenzene-1,4-diamine sulfate

Introduction

CAS No. :	61702-44-1	MDL No. :	MFCD00013004
Formula :	C6H9ClN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQFGHCRXPLROOF-UHFFFAOYSA-N
M.W :	240.66	Pubchem ID :	22584
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	54.48
TPSA :	135.02 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 :	No
Log Kp (skin permeation) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.18
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	3.87 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (Ali) :	-2.63
Solubility :	0.57 mg/ml ; 0.00237 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.29 mg/ml ; 0.00537 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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