(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahyd

Introduction

CAS No. :	66575-29-9	MDL No. :	MFCD00082317
Formula :	C22H34O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OHCQJHSOBUTRHG-KGGHGJDLSA-N
M.W :	410.50	Pubchem ID :	47936
Synonyms :	Coleonol;Colforsin;NSC 375489;NSC 357088;L 75-1362B;HL 362	Chemical Name :	(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl acetate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	106.7
TPSA :	113.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.625 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.442 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.675 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H312	Packing Group:	N/A
GHS Pictogram:

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