Methyl (2-((R)-(3-chlorophenyl)((R)-1-(((S)-2-(methylamino)-3-((R)-tetrahydro-2H-pyran-3-yl)propyl)c

Introduction

CAS No. :	1013937-63-7	MDL No. :	MFCD20278230
Formula :	C28H42ClF3N4O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	639.10	Pubchem ID :	-
Synonyms :	VTP-27999 (trifluoroacetate salt)	Chemical Name :	Methyl (2-((R)-(3-chlorophenyl)((R)-1-(((S)-2-(methylamino)-3-((R)-tetrahydro-2H-pyran-3-yl)propyl)carbamoyl)piperidin-3-yl)methoxy)ethyl)carbamate 2,2,2-trifluoroacetate

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	16
Num. H-bond acceptors :	11.0
Num. H-bond donors :	4.0
Molar Refractivity :	156.86
TPSA :	138.46 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) :	-9.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.43
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	3.1

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.15 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.115 mg/ml ; 0.00018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000383 mg/ml ; 0.0000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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