(2S,4S)-Methyl 4-(((benzyloxy)carbonyl)amino)pyrrolidine-2-carboxylate dihydrochloride

Introduction

CAS No. :	1279038-33-3	MDL No. :	MFCD11101179
Formula :	C14H20Cl2N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQUSUWARFWJKPL-AQEKLAMFSA-N
M.W :	351.23	Pubchem ID :	49835908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	89.35
TPSA :	76.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.112 mg/ml ; 0.000319 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0331 mg/ml ; 0.0000944 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.169 mg/ml ; 0.000482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.37

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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