(S)-2-Amino-5-guanidino-N-(4-nitrophenyl)pentanamide dihydrochloride

Introduction

CAS No. :	40127-11-5	MDL No. :	MFCD00058249
Formula :	C12H20Cl2N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBVMDLFQVOFFHS-XRIOVQLTSA-N
M.W :	367.23	Pubchem ID :	22811858
Synonyms :		Chemical Name :	(S)-2-Amino-5-guanidino-N-(4-nitrophenyl)pentanamide dihydrochloride

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	5.0
Molar Refractivity :	94.54
TPSA :	162.84 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	-2.14
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	4.13 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-3.35
Solubility :	0.162 mg/ml ; 0.000442 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	1.27 mg/ml ; 0.00347 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.91

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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