3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoinden-6-yl acetate

Introduction

CAS No. :	5413-60-5	MDL No. :	MFCD00135806
Formula :	C12H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGVQNSFGUOIKFF-UHFFFAOYSA-N
M.W :	192.25	Pubchem ID :	110655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.27
TPSA :	26.3 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.05 mg/ml ; 0.00549 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.869 mg/ml ; 0.00452 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	15.0 mg/ml ; 0.078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.79

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P273	UN#:	1993
Hazard Statements:	H225-H412	Packing Group:	Ⅲ
GHS Pictogram:

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