Benzyl (S)-3-hydroxypyrrolidine-1-carboxylate

Introduction

CAS No. :	100858-32-0	MDL No. :	MFCD07784363
Formula :	C12H15NO3	Boiling Point :	-
Linear Structure Formula :	(CH2)3NHCHOCO2CH2C6H5	InChI Key :	MBLJFGOKYTZKMH-NSHDSACASA-N
M.W :	221.25	Pubchem ID :	13438604
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.98
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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.56 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	3.77 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.61 mg/ml ; 0.00726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

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

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