(2R,4R)-Ethyl 1-(2-amino-5-(3-nitroguanidino)pentanoyl)-4-methylpiperidine-2-carboxylate hydrochlori

Introduction

CAS No. :	74874-08-1	MDL No. :	MFCD11982553
Formula :	C15H29ClN6O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYMBEZAOVMYAGM-ZZCQIGCDSA-N
M.W :	408.88	Pubchem ID :	70701129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	107.37
TPSA :	166.36 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) :	-7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	-2.27
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	1.49 mg/ml ; 0.00363 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.0143 mg/ml ; 0.000035 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	16.8 mg/ml ; 0.0411 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.27

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P261-P210-P264-P280-P370+P378-P302+P352+P312	UN#:	1325
Hazard Statements:	H302+H312+H332-H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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