9-Ethyl-9H-carbazole-3-carboxylic acid

Introduction

CAS No. :	57102-98-4	MDL No. :	MFCD06203133
Formula :	C15H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZQNANUJNRAGPZ-UHFFFAOYSA-N
M.W :	239.27	Pubchem ID :	4912869
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.13
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.47
TPSA :	42.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	4.02
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0132 mg/ml ; 0.0000551 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.00588 mg/ml ; 0.0000246 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0118 mg/ml ; 0.0000494 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.44

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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