9H-Carbazole-3-carboxylic acid

Introduction

CAS No. :	51035-17-7	MDL No. :	MFCD03152409
Formula :	C13H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZRJWXGXZKPSJO-UHFFFAOYSA-N
M.W :	211.22	Pubchem ID :	3152023
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.76
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0641 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0435 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.00968 mg/ml ; 0.0000458 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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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