3-([(3,4-DIchlorophenyl)amino]carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Introduction

CAS No. :	199735-88-1	MDL No. :	MFCD00167693
Formula :	C15H13Cl2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSDNWNOGHQYWPK-UHFFFAOYSA-N
M.W :	326.17	Pubchem ID :	2834870
Synonyms :		Chemical Name :	3-([(3,4-DIchlorophenyl)amino]carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.49
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0742 mg/ml ; 0.000228 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0353 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0967 mg/ml ; 0.000296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.34

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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