(S)-Benzyl 3-(aminomethyl)pyrrolidine-1-carboxylate hydrochloride

Introduction

CAS No. :	1217619-19-6	MDL No. :	MFCD11101251
Formula :	C13H19ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BLKKIXMBFFDIOD-YDALLXLXSA-N
M.W :	270.76	Pubchem ID :	45072658
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.29
TPSA :	55.56 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.659 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.594 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.472 mg/ml ; 0.00174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.75

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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