(S)-Benzyl 2-(((S)-1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	2873-37-2	MDL No. :	MFCD01862400
Formula :	C20H28N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCECLGUVJMKAPA-IRXDYDNUSA-N
M.W :	376.45	Pubchem ID :	9976822
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.56
TPSA :	84.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.418 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.107 mg/ml ; 0.000285 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0376 mg/ml ; 0.0000998 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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