(4R,4aS,6aS,9S,11aR,11bS)-4,11b-Dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthal

Introduction

CAS No. :	6730-83-2	MDL No. :	MFCD03700717
Formula :	C20H30O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	302.45	Pubchem ID :	-
Synonyms :	kaurenoate;kaur-16-en-18-oic acid;Kauren-19-oic acid;CCRIS 1514	Chemical Name :	(4R,4aS,6aS,9S,11aR,11bS)-4,11b-Dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.32
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
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) :	-4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	5.43
Log Po/w (WLOGP) :	5.04
Log Po/w (MLOGP) :	4.63
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	4.47

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.00257 mg/ml ; 0.00000851 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.97
Solubility :	0.000325 mg/ml ; 0.00000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0233 mg/ml ; 0.0000771 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.91

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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