1-Boc-3-(bromomethyl)pyrrolidine

Introduction

CAS No. :	305329-97-9	MDL No. :	MFCD06410515
Formula :	C10H18BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQNGQGISAMHLST-UHFFFAOYSA-N
M.W :	264.16	Pubchem ID :	24730280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.46
TPSA :	29.54 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.609 mg/ml ; 0.0023 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.804 mg/ml ; 0.00304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.47 mg/ml ; 0.00557 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.13

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501	UN#:	1760
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

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