8-Fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one phosphate

Introduction

CAS No. :	459868-92-9	MDL No. :	MFCD17010269
Formula :	C19H21FN3O5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCCGJTKEKXUBFZ-UHFFFAOYSA-N
M.W :	421.36	Pubchem ID :	9931953
Synonyms :	PF-01367338 phosphate;AG-014699 phosphate;PF-01367338;AG-014699;Rucaparib (phosphate)	Chemical Name :	8-Fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one phosphate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	6.0
Molar Refractivity :	110.29
TPSA :	144.49 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 :	No
Log Kp (skin permeation) :	-10.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	-1.88
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	4.65
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	14.9 mg/ml ; 0.0353 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	97.7 mg/ml ; 0.232 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-7.67
Solubility :	0.00000899 mg/ml ; 0.0000000213 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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