(((4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene))bis(diphenylphosphine)

Introduction

CAS No. :	37002-48-5	MDL No. :	MFCD00009760
Formula :	C31H32O2P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCHDBLPQYJAQSQ-LOYHVIPDSA-N
M.W :	498.53	Pubchem ID :	3084647
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.23
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	151.89
TPSA :	45.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.85
Log Po/w (XLOGP3) :	6.2
Log Po/w (WLOGP) :	5.77
Log Po/w (MLOGP) :	5.68
Log Po/w (SILICOS-IT) :	8.48
Consensus Log Po/w :	6.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.82
Solubility :	0.0000761 mg/ml ; 0.000000153 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.94
Solubility :	0.0000568 mg/ml ; 0.000000114 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.41
Solubility :	0.0000000019 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	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