20232-39-7|6,7-Dimethoxy-3,4-dihydroisoquinoline hydrochloride

Introduction

CAS No. :	20232-39-7	MDL No. :	MFCD00143492
Formula :	C11H14ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQXVEYYRJHMTEV-UHFFFAOYSA-N
M.W :	227.69	Pubchem ID :	2724664
Synonyms :		Chemical Name :	6,7-Dimethoxy-3,4-dihydroisoquinoline hydrochloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.03
TPSA :	30.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.434 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.03 mg/ml ; 0.0045 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.114 mg/ml ; 0.000502 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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