(3aR,4R,7S,7aS)-rel-Octahydro-1H-4,7-methanoindene

Introduction

CAS No. :	2825-83-4	MDL No. :	MFCD08273765
Formula :	C10H16	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	136.23	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.84
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	4.43
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	3.27

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.109 mg/ml ; 0.000799 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0406 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	2.75 mg/ml ; 0.0202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.0

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P280	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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