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

Introduction

CAS No. :	36684-65-8	MDL No. :	MFCD00541331
Formula :	C12H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNQQPGJXOHSTQR-UHFFFAOYSA-N
M.W :	205.68	Pubchem ID :	326615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.74
TPSA :	15.79 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) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	4.56
Consensus Log Po/w :	3.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0182 mg/ml ; 0.0000883 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.94
Solubility :	0.0236 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00199 mg/ml ; 0.00000968 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.03

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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