2,3,4,9-Tetrahydro-1H-carbazole-2-carboxylic acid

Introduction

CAS No. :	37964-14-0	MDL No. :	MFCD11109780
Formula :	C13H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSIDDKKWZMIYEV-UHFFFAOYSA-N
M.W :	215.25	Pubchem ID :	12292049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.31
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.239 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.205 mg/ml ; 0.000951 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0618 mg/ml ; 0.000287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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