1-(4-Chloro-3-nitrobenzenesulfonyl)-1,2,3,4-tetrahydroquinoline

Introduction

CAS No. :	847170-51-8	MDL No. :	MFCD08275686
Formula :	C15H13ClN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEQSFEFOQFAWKA-UHFFFAOYSA-N
M.W :	352.79	Pubchem ID :	7938498
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.88
TPSA :	91.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.0138 mg/ml ; 0.0000391 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.09
Solubility :	0.0029 mg/ml ; 0.00000821 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00386 mg/ml ; 0.0000109 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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