(S)-5-Phenyl-1H-pyrrol-3-yl 2-(4-methylphenylsulfonamido)propanoate

Introduction

CAS No. :	99740-00-8	MDL No. :	MFCD08704359
Formula :	C20H20N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VZALJYJCTCKOHO-HNNXBMFYSA-N
M.W :	384.45	Pubchem ID :	13785328
Synonyms :		Chemical Name :	(S)-5-Phenyl-1H-pyrrol-3-yl 2-(4-methylphenylsulfonamido)propanoate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.15
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.92
TPSA :	96.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.0126 mg/ml ; 0.0000329 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.3
Solubility :	0.00195 mg/ml ; 0.00000506 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.07
Solubility :	0.000033 mg/ml ; 0.0000000859 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.77

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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