(3S,4S)-Pyrrolidine-3,4-diol

Introduction

CAS No. :	90481-32-6	MDL No. :	MFCD08686737
Formula :	C4H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCZPOYAMKJFOLA-IMJSIDKUSA-N
M.W :	103.12	Pubchem ID :	146198
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	28.27
TPSA :	52.49 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	-1.67
Log Po/w (WLOGP) :	-2.07
Log Po/w (MLOGP) :	-1.45
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	-0.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.57
Solubility :	386.0 mg/ml ; 3.74 mol/l
Class :	Highly soluble
Log S (Ali) :	1.08
Solubility :	1240.0 mg/ml ; 12.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.64
Solubility :	454.0 mg/ml ; 4.41 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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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