4-Chloro-2-nitro-1-(phenylsulfonyl)benzene

Introduction

CAS No. :	86030-08-2	MDL No. :	MFCD00052250
Formula :	C12H8ClNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VZDUQPHKUBZMLW-UHFFFAOYSA-N
M.W :	297.71	Pubchem ID :	291461
Synonyms :	NSC 156750;NSC 658180	Chemical Name :	4-Chloro-2-nitro-1-(phenylsulfonyl)benzene

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.21
TPSA :	88.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0267 mg/ml ; 0.0000898 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00419 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.83
Solubility :	0.00444 mg/ml ; 0.0000149 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

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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