2,3-Dihydro-1H-carbazol-4(9H)-one

Introduction

CAS No. :	15128-52-6	MDL No. :	MFCD00173749
Formula :	C12H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSXKDTZEIWTHRO-UHFFFAOYSA-N
M.W :	185.22	Pubchem ID :	929130
Synonyms :		Chemical Name :	2,3-Dihydro-1H-carbazol-4(9H)-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.15
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.269 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.581 mg/ml ; 0.00314 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.00968 mg/ml ; 0.0000522 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 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:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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