Methyl N-[(1S)-1-[[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-p

Introduction

CAS No. :	1303533-81-4	MDL No. :	N/A
Formula :	C42H52Cl2N8O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYLMWUZJMRNMDA-SPRBZRACSA-N
M.W :	835.82	Pubchem ID :	71665718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	58
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.43
Num. rotatable bonds :	16
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	235.36
TPSA :	174.64 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.7
Log Po/w (WLOGP) :	7.06
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	5.7
Consensus Log Po/w :	4.55

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.12
Solubility :	0.000000629 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.21
Solubility :	0.0000000052 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.24
Solubility :	0.0000000475 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.61

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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