1-Chloro-7-fluorophthalazine

Introduction

CAS No. :	23928-56-5	MDL No. :	MFCD18432628
Formula :	C8H4ClFN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIPMGKNFAKSMBA-UHFFFAOYSA-N
M.W :	182.58	Pubchem ID :	53407201
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.51
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.205 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.846 mg/ml ; 0.00463 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.0109 mg/ml ; 0.0000598 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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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