1,2,3,9-Tetrahydro-9-methyl-4H-carbazole-4-one

Introduction

CAS No. :	27387-31-1	MDL No. :	MFCD00173748
Formula :	C13H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHJUJCWZKJMCLC-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	598875
Synonyms :		Chemical Name :	1,2,3,9-Tetrahydro-9-methyl-4H-carbazole-4-one

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 :	0.0
Molar Refractivity :	61.05
TPSA :	22.0 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.27 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.16 mg/ml ; 0.00584 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0283 mg/ml ; 0.000142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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