(R)-1-Cbz-3-(hydroxymethyl)pyrrolidine

Introduction

CAS No. :	192214-05-4	MDL No. :	MFCD06410562
Formula :	C13H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRMWRJLLAVAFQP-GFCCVEGCSA-N
M.W :	235.28	Pubchem ID :	11042701
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.78
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	2.01 mg/ml ; 0.00855 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	2.48 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.674 mg/ml ; 0.00286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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