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

Introduction

CAS No. :	13351-26-3	MDL No. :	MFCD15071620
Formula :	C12H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEACXSSYYTXFJR-UHFFFAOYSA-N
M.W :	172.22	Pubchem ID :	12789237
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.57
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.712 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	2.87 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.057 mg/ml ; 0.000331 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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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