4-Chloroisoquinoline

Introduction

CAS No. :	1532-91-8	MDL No. :	MFCD00234490
Formula :	C9H6ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBEQEEIDWHKVAR-UHFFFAOYSA-N
M.W :	163.60	Pubchem ID :	640974
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	46.75
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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.0926 mg/ml ; 0.000566 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.362 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.00807 mg/ml ; 0.0000493 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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

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