(S)-Benzyl (pyrrolidin-2-ylmethyl)carbamate hydrochloride

Introduction

CAS No. :	1033245-45-2	MDL No. :	MFCD09749850
Formula :	C13H19ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	270.76	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.29
TPSA :	50.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.377 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.237 mg/ml ; 0.000876 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0353 mg/ml ; 0.00013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

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

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