630423-36-8|1,7-Dichloro-4-methoxyisoquinoline

Introduction

CAS No. :	630423-36-8	MDL No. :	MFCD17012717
Formula :	C10H7Cl2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HOBCGPSQZNVUSJ-UHFFFAOYSA-N
M.W :	228.08	Pubchem ID :	22250249
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.26
TPSA :	22.12 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) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0217 mg/ml ; 0.000095 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.81
Solubility :	0.035 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.00195 mg/ml ; 0.00000855 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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