1,3,3-Trimethyl-3,4-dihydroisoquinoline

Introduction

CAS No. :	79023-51-1	MDL No. :	MFCD00608546
Formula :	C12H15N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HFNOAVXTUXLYNM-UHFFFAOYSA-N
M.W :	173.25	Pubchem ID :	594161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.54
TPSA :	12.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	2.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.379 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	1.3 mg/ml ; 0.0075 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.0068 mg/ml ; 0.0000393 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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