7-Nitro-1,2,3,4-tetrahydroisoquinoline

Introduction

CAS No. :	42923-79-5	MDL No. :	MFCD04973400
Formula :	C9H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPRWYZSUBZXORL-UHFFFAOYSA-N
M.W :	178.19	Pubchem ID :	6424833
Synonyms :		Chemical Name :	7-Nitro-1,2,3,4-tetrahydroisoquinoline

Physicochemical Properties

Num. heavy atoms :	13
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 :	54.61
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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.02 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	1.96 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.392 mg/ml ; 0.0022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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