(S)-2-Amino-4-methyl-N-(4-nitrophenyl)pentanamide hydrochloride

Introduction

CAS No. :	16010-98-3	MDL No. :	MFCD00058248
Formula :	C12H18ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFOYXOWPGRWPLS-MERQFXBCSA-N
M.W :	287.74	Pubchem ID :	16219558
Synonyms :	L-Leucyl-4-nitroanilide hydrochloride	Chemical Name :	(S)-2-Amino-4-methyl-N-(4-nitrophenyl)pentanamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.48
TPSA :	100.94 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.25 mg/ml ; 0.000867 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0142 mg/ml ; 0.0000494 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.573 mg/ml ; 0.00199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

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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