(S)-Benzyl pyrrolidin-3-ylcarbamate hydrochloride

Introduction

CAS No. :	1217631-74-7	MDL No. :	MFCD09749851
Formula :	C12H17ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	256.73	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.49
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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.603 mg/ml ; 0.00235 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.519 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.085 mg/ml ; 0.000331 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

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

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