(2S,4R)-1-(tert-Butoxycarbonyl)-4-(3-iodobenzyl)pyrrolidine-2-carboxylic acid

Introduction

CAS No. :	959580-93-9	MDL No. :	MFCD06659438
Formula :	C17H22INO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQERMIXCSDCMKD-OCCSQVGLSA-N
M.W :	431.27	Pubchem ID :	2762044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.38
TPSA :	66.84 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	3.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.67
Solubility :	0.00928 mg/ml ; 0.0000215 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.84
Solubility :	0.00629 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0539 mg/ml ; 0.000125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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