(E)-3-(4-((E)-2-(2-Chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-en-1-yl)phenyl)acrylic acid

Introduction

CAS No. :	1365888-06-7	MDL No. :	MFCD28902190
Formula :	C26H20ClFN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BURHGPHDEVGCEZ-KJGLQBJMSA-N
M.W :	446.90	Pubchem ID :	56941241
Synonyms :	GDC-0810;ARN-810;RG-6046	Chemical Name :	(E)-3-(4-((E)-2-(2-Chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-en-1-yl)phenyl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.08
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.2
TPSA :	65.98 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	7.44
Log Po/w (WLOGP) :	7.13
Log Po/w (MLOGP) :	5.16
Log Po/w (SILICOS-IT) :	7.08
Consensus Log Po/w :	5.93

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.39
Solubility :	0.0000183 mg/ml ; 0.000000041 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.66
Solubility :	0.000000984 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.06
Solubility :	0.000000386 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.28

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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