927801-25-0 8-Bromo-5-chloroisoquinoline

Introduction

CAS No. :	927801-25-0	MDL No. :	MFCD08437009
Formula :	C9H5BrClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KIXRVDCXURGJAK-UHFFFAOYSA-N
M.W :	242.50	Pubchem ID :	17750605
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.45
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0186 mg/ml ; 0.0000768 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.37
Solubility :	0.103 mg/ml ; 0.000426 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00162 mg/ml ; 0.00000668 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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