4-(3-(4-(Cyclopropanecarbonyl)piperazine-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one

Introduction

CAS No. :	763113-22-0	MDL No. :	MFCD13185161
Formula :	C24H23FN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDLYAMZZIXQODN-UHFFFAOYSA-N
M.W :	434.46	Pubchem ID :	23725625
Synonyms :	AZD2281;KU0059436;Olaparib. trade name Lynparza.;KU59436	Chemical Name :	4-(3-(4-(Cyclopropanecarbonyl)piperazine-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	125.21
TPSA :	86.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0858 mg/ml ; 0.000197 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.2 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.61
Solubility :	0.000108 mg/ml ; 0.000000248 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P260-P264-P270-P280-P301+P310-P308+P313-P330-P405-P501	UN#:	2811
Hazard Statements:	H301-H372-H360	Packing Group:	Ⅲ
GHS Pictogram:

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