6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

Introduction

CAS No. :	49843-98-3	MDL No. :	MFCD03009471
Formula :	C13H13ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUZYTVDVLBBXDL-UHFFFAOYSA-N
M.W :	248.71	Pubchem ID :	5113032
Synonyms :	EX-527;SEN0014196;(±)-EX-527	Chemical Name :	6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.46
TPSA :	58.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	2.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.132 mg/ml ; 0.000529 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.106 mg/ml ; 0.000425 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0105 mg/ml ; 0.0000424 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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