2-((3-Fluoro-3'-methoxy-[1,1'-biphenyl]-4-yl)carbamoyl)cyclopent-1-enecarboxylic acid

Introduction

CAS No. :	717824-30-1	MDL No. :	MFCD18633262
Formula :	C20H18FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPRDUGXOWVXZLL-UHFFFAOYSA-N
M.W :	355.36	Pubchem ID :	9820008
Synonyms :	4sc-101;SC12267	Chemical Name :	2-((3-Fluoro-3'-methoxy-[1,1'-biphenyl]-4-yl)carbamoyl)cyclopent-1-enecarboxylic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	95.86
TPSA :	75.63 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	4.23
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0255 mg/ml ; 0.0000719 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.69
Solubility :	0.00728 mg/ml ; 0.0000205 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.01
Solubility :	0.000346 mg/ml ; 0.000000975 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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

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