6,7-Dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine

Introduction

CAS No. :	1982372-88-2	MDL No. :	MFCD29924807
Formula :	C18H16Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ABGOSOMRWSYAOB-UHFFFAOYSA-N
M.W :	359.25	Pubchem ID :	117072548
Synonyms :		Chemical Name :	6,7-Dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.28
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.21
TPSA :	50.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	4.53
Log Po/w (WLOGP) :	5.16
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.22
Solubility :	0.00218 mg/ml ; 0.00000607 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00173 mg/ml ; 0.00000482 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.87
Solubility :	0.00000487 mg/ml ; 0.0000000136 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.63

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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