Benzyl (S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	6216-63-3	MDL No. :	MFCD02683224
Formula :	C13H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJTNHGVCFWDNDP-LBPRGKRZSA-N
M.W :	235.28	Pubchem ID :	11096562
Synonyms :		Chemical Name :	Benzyl (S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.6 mg/ml ; 0.00678 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.69 mg/ml ; 0.0072 mol/l
Class :	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 :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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