Benzyl 3-bromo-4-hydroxypyrrolidine-1-carboxylate

Introduction

CAS No. :	799767-82-1	MDL No. :	MFCD30179672
Formula :	C12H14BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VAZVNQCDCZKURA-UHFFFAOYSA-N
M.W :	300.15	Pubchem ID :	86011634
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	70.85
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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.591 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.66 mg/ml ; 0.00554 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.544 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.39

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

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