(2S,5S)-1-(2-(1,3-dioxolan-2-yl)phenyl)-2,5-dimethylphospholane

Introduction

CAS No. :	695816-47-8	MDL No. :	MFCD09265097
Formula :	C15H21O2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JAKXTLMNIHPLEU-RYUDHWBXSA-N
M.W :	264.30	Pubchem ID :	16218307
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.47
TPSA :	32.05 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.254 mg/ml ; 0.000961 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.712 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0257 mg/ml ; 0.0000973 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.58

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
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