(3R,3AS,6S,7R,8aS)-6-methoxy-3,6,8,8-tetramethyloctahydro-1H-3a,7-methanoazulene

Introduction

CAS No. :	19870-74-7	MDL No. :	MFCD00216983
Formula :	C16H28O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	236.39	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.29
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0295 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (Ali) :	-4.13
Solubility :	0.0173 mg/ml ; 0.0000734 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0307 mg/ml ; 0.00013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.54

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338-P273	UN#:
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine