515-03-7 (1R,2R,4aS,8aS)-1-((R)-3-Hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronapht

Introduction

CAS No. :	515-03-7	MDL No. :	MFCD00869558
Formula :	C20H36O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVULBTBTFGYVRC-HHUCQEJWSA-N
M.W :	308.50	Pubchem ID :	163263
Synonyms :	(–)-Sclareol	Chemical Name :	(1R,2R,4aS,8aS)-1-((R)-3-Hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	95.43
TPSA :	40.46 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) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	4.93
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	3.93
Log Po/w (SILICOS-IT) :	4.64
Consensus Log Po/w :	4.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00785 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.52
Solubility :	0.000939 mg/ml ; 0.00000304 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0179 mg/ml ; 0.0000579 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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