1,3-Dichloro-7-fluoroisoquinoline

Introduction

CAS No. :	941294-25-3	MDL No. :	MFCD09763685
Formula :	C9H4Cl2FN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPCBWABYLPCEQX-UHFFFAOYSA-N
M.W :	216.04	Pubchem ID :	26986037
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.72
TPSA :	12.89 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) :	-4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.00964 mg/ml ; 0.0000446 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.11
Solubility :	0.0169 mg/ml ; 0.0000781 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.0013 mg/ml ; 0.00000604 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.65

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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