N-(2,3,4,9-Tetrahydro-1H-carbazol-3-yl)acetamide

Introduction

CAS No. :	60480-69-5	MDL No. :	MFCD30291789
Formula :	C14H16N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNJBLXBGYRYOBT-UHFFFAOYSA-N
M.W :	228.29	Pubchem ID :	12361788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.35
TPSA :	44.89 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.322 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.462 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00633 mg/ml ; 0.0000277 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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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