1028252-13-2|4-Bromo-7-chloroisoquinolin-1(2H)-one

Introduction

CAS No. :	1028252-13-2	MDL No. :	MFCD13193317
Formula :	C9H5BrClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNIKNSRKTYSIMS-UHFFFAOYSA-N
M.W :	258.50	Pubchem ID :	59423588
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.28
TPSA :	32.86 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0808 mg/ml ; 0.000313 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.515 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00216 mg/ml ; 0.00000834 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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