(2S)-5-(2-Chloroethanimidamido)-2-(phenylformamido)pentanamide trifluoroacetic acid salt

Introduction

CAS No. :	1043444-18-3	MDL No. :	MFCD31536783
Formula :	C16H20ClF3N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUSNMVYWOLUWDD-MERQFXBCSA-N
M.W :	424.80	Pubchem ID :	57402549
Synonyms :	Cl-amidine	Chemical Name :	(2S)-5-(2-Chloroethanimidamido)-2-(phenylformamido)pentanamide trifluoroacetic acid salt

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	96.07
TPSA :	145.37 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.376 mg/ml ; 0.000885 mol/l
Class :	Soluble
Log S (Ali) :	-4.49
Solubility :	0.0137 mg/ml ; 0.0000322 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.0169 mg/ml ; 0.0000398 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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