8,9-Dihydro-5H-benzo[7]annulen-7(6H)-one

Introduction

CAS No. :	37949-03-4	MDL No. :	MFCD09867716
Formula :	C11H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRLBDJHIJZHYMK-UHFFFAOYSA-N
M.W :	160.21	Pubchem ID :	12234485
Synonyms :		Chemical Name :	8,9-Dihydro-5H-benzo[7]annulen-7(6H)-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.88
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.637 mg/ml ; 0.00398 mol/l
Class :	Soluble
Log S (Ali) :	-1.88
Solubility :	2.11 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0349 mg/ml ; 0.000218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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