1-(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-3-[(4-methylphenyl)sulfonyl]urea

Introduction

CAS No. :	21187-98-4	MDL No. :	MFCD00409893
Formula :	C15H21N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BOVGTQGAOIONJV-UHFFFAOYSA-N
M.W :	323.41	Pubchem ID :	3475
Synonyms :	S1702;SE1702;S-852;Diaikron;Nordialex;Glimicron;Diamicron	Chemical Name :	1-(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-3-[(4-methylphenyl)sulfonyl]urea

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.93
TPSA :	86.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.725 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.396 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0905 mg/ml ; 0.00028 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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