274693-53-7 Benzyl ((3aS,4R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-

Introduction

CAS No. :	274693-53-7	MDL No. :	MFCD21362984
Formula :	C16H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPICQZQITAJOQA-ZOBORPQBSA-N
M.W :	307.34	Pubchem ID :	12096654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.29
TPSA :	77.02 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 :	No
Log Kp (skin permeation) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	1.06 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.848 mg/ml ; 0.00276 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.356 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.4

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

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