(1R,3S,Z)-5-((E)-2-((1R,3aS,7aR)-1-((2R,5R,E)-5,6-Dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inde

Introduction

CAS No. :	54573-75-0	MDL No. :	MFCD00871065
Formula :	C28H44O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	412.65	Pubchem ID :	-
Synonyms :	1.alpha.-Hydroxyvitamin D2;1-hydroxy Vitamin D2;Doxercalciferol. 1-hydroxy Vitamin D2;TSA 840;1-Hydroxyergocalciferol;Hectorol;1α-hydroxyvitamin D2	Chemical Name :	(1R,3S,Z)-5-((E)-2-((1R,3aS,7aR)-1-((2R,5R,E)-5,6-Dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	130.54
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.78
Log Po/w (XLOGP3) :	6.31
Log Po/w (WLOGP) :	6.61
Log Po/w (MLOGP) :	5.31
Log Po/w (SILICOS-IT) :	6.62
Consensus Log Po/w :	5.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.04
Solubility :	0.000373 mg/ml ; 0.000000904 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.95
Solubility :	0.0000464 mg/ml ; 0.000000113 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.0134 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.42

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P301+P310	UN#:	2811
Hazard Statements:	H300	Packing Group:	Ⅲ
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