(E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4

Introduction

CAS No. :	1639042-08-2	MDL No. :	MFCD28902195
Formula :	C25H25F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFBDRVGWBHBJNR-BBNFHIFMSA-N
M.W :	442.47	Pubchem ID :	86287635
Synonyms :		Chemical Name :	(E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.32
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.93
TPSA :	56.33 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 :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	6.07
Log Po/w (MLOGP) :	4.43
Log Po/w (SILICOS-IT) :	6.1
Consensus Log Po/w :	4.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.0161 mg/ml ; 0.0000363 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.76
Solubility :	0.0762 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.3
Solubility :	0.0000219 mg/ml ; 0.0000000495 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.25

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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