(S)-2-(((S)-6,8-Difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino)-N-(1-(2-methyl-1-(neopentylamino)p

Introduction

CAS No. :	1290543-63-3	MDL No. :	MFCD19980705
Formula :	C27H41F2N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFCRKLWBYMDAED-REWPJTCUSA-N
M.W :	489.64	Pubchem ID :	46224413
Synonyms :	PF-03084014;PF-3084014	Chemical Name :	(S)-2-(((S)-6,8-Difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino)-N-(1-(2-methyl-1-(neopentylamino)propan-2-yl)-1H-imidazol-4-yl)pentanamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.63
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	137.58
TPSA :	70.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.22
Log Po/w (XLOGP3) :	4.84
Log Po/w (WLOGP) :	5.44
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	4.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00211 mg/ml ; 0.00000431 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.06
Solubility :	0.000422 mg/ml ; 0.000000862 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.39
Solubility :	0.000002 mg/ml ; 0.0000000041 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.92

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

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