1187932-31-5 5-Nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride

Introduction

CAS No. :	1187932-31-5	MDL No. :	MFCD08059289
Formula :	C9H11ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HFEFGAMDARONNT-UHFFFAOYSA-N
M.W :	214.65	Pubchem ID :	45074038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.57
TPSA :	57.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
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) :	1.95
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.48 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.348 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.472 mg/ml ; 0.0022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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