942-01-8 2,3,4,9-Tetrahydro-1H-carbazole

Introduction

CAS No. :	942-01-8	MDL No. :	MFCD00004959
Formula :	C12H13N	Boiling Point :	-
Linear Structure Formula :	C4NH(C4H4)(C4H8)	InChI Key :	XKLNOVWDVMWTOB-UHFFFAOYSA-N
M.W :	171.24	Pubchem ID :	13664
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	55.73
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0567 mg/ml ; 0.000331 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.0885 mg/ml ; 0.000517 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.00702 mg/ml ; 0.000041 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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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