7-Chloro-3,4-dihydroisoquinoline

Introduction

CAS No. :	60518-41-4	MDL No. :	MFCD29035127
Formula :	C9H8ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVPMZULEYMEMKH-UHFFFAOYSA-N
M.W :	165.62	Pubchem ID :	19748121
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.09
TPSA :	12.36 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.517 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (Ali) :	-1.84
Solubility :	2.37 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0372 mg/ml ; 0.000224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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