5-Bromo-2-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline

Introduction

CAS No. :	104737-00-0	MDL No. :	MFCD09955235
Formula :	C10H11BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DXRCGGKIRYSZQP-UHFFFAOYSA-N
M.W :	271.11	Pubchem ID :	10016010
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.21
TPSA :	49.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.169 mg/ml ; 0.000622 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.285 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.177 mg/ml ; 0.000655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.29

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine