(2R,4R)-Ethyl 4-methyl-1-((S)-2-(3-methylquinoline-8-sulfonamido)-5-(3-nitroguanidino)pentanoyl)pipe

Introduction

CAS No. :	74874-09-2	MDL No. :	MFCD08458425
Formula :	C25H35N7O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWOYDKNIEZWRDH-LSTHTHJFSA-N
M.W :	577.65	Pubchem ID :	11050116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.52
Num. rotatable bonds :	15
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	153.38
TPSA :	207.78 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 :	Yes
Log Kp (skin permeation) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	1.24

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0244 mg/ml ; 0.0000423 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.81
Solubility :	0.0000895 mg/ml ; 0.000000155 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.00112 mg/ml ; 0.00000194 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.14

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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