6-Methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

Introduction

CAS No. :	3449-48-7	MDL No. :	MFCD00220361
Formula :	C13H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ITWUGZSJDMBOPH-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	607984
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.12
TPSA :	32.86 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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.0965 mg/ml ; 0.000484 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.126 mg/ml ; 0.000633 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00423 mg/ml ; 0.0000212 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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