(S)-2-(2-(Benzylamino)-3-phenylpropanamido)-5-iodobenzoic acid

Introduction

CAS No. :	1594094-64-0	MDL No. :	MFCD28009372
Formula :	C23H21IN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRDIXDXDSUBHIU-NRFANRHFSA-N
M.W :	500.33	Pubchem ID :	73427517
Synonyms :		Chemical Name :	(S)-2-(2-(Benzylamino)-3-phenylpropanamido)-5-iodobenzoic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	121.82
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	4.02
Log Po/w (SILICOS-IT) :	4.68
Consensus Log Po/w :	3.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0172 mg/ml ; 0.0000343 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.93
Solubility :	0.0591 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-8.49
Solubility :	0.00000163 mg/ml ; 0.0000000033 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.19

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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