2-(6-Chloro-9H-carbazol-2-yl)propanoic acid

Introduction

CAS No. :	53716-49-7	MDL No. :	MFCD00079028
Formula :	C15H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUXBGTOOZJQSKH-UHFFFAOYSA-N
M.W :	273.71	Pubchem ID :	2581
Synonyms :	Carprodyl;NSC 297935;Rovera;Imafen;Novox;quellin;C 5720;Ro 20-5720;Ridamyl;Rimadyl;Imadyl	Chemical Name :	2-(6-Chloro-9H-carbazol-2-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.13
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.17
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.00943 mg/ml ; 0.0000344 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.87
Solubility :	0.0037 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00113 mg/ml ; 0.00000413 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P321-P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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