(3S,4S)-1-Benzyl-3,4-pyrrolidindiol

Introduction

CAS No. :	90365-74-5	MDL No. :	MFCD01073893
Formula :	C11H15NO2	Boiling Point :	-
Linear Structure Formula :	(CH2CH(OH)CH(OH)CH2)NCH2C6H5	InChI Key :	QJRIUWQPJVPYSO-QWRGUYRKSA-N
M.W :	193.24	Pubchem ID :	2734057
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.66
TPSA :	43.7 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	7.48 mg/ml ; 0.0387 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	32.1 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	4.43 mg/ml ; 0.0229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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