(3S,8S,9S,10R,13R,14S,17R)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,1

Introduction

CAS No. :	2140-46-7	MDL No. :	MFCD00057815
Formula :	C27H46O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INBGSXNNRGWLJU-ZHHJOTBYSA-N
M.W :	402.65	Pubchem ID :	65094
Synonyms :	25-OHC	Chemical Name :	(3S,8S,9S,10R,13R,14S,17R)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	124.81
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.55
Log Po/w (XLOGP3) :	6.78
Log Po/w (WLOGP) :	6.5
Log Po/w (MLOGP) :	5.41
Log Po/w (SILICOS-IT) :	5.64
Consensus Log Po/w :	5.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.28
Solubility :	0.000212 mg/ml ; 0.000000527 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.44
Solubility :	0.0000147 mg/ml ; 0.0000000366 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.19
Solubility :	0.00261 mg/ml ; 0.00000649 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335-H373	Packing Group:	N/A
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