7-Methoxy-8-nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride

Introduction

CAS No. :	1824065-43-1	MDL No. :	MFCD28133461
Formula :	C10H13ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACDHPWGAVLQVFU-UHFFFAOYSA-N
M.W :	244.67	Pubchem ID :	86583078
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.06
TPSA :	67.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	1.01

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 :	0.468 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.267 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.393 mg/ml ; 0.00161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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

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