2412-58-0|1-Methyl-3,4-dihydroisoquinoline

Introduction

CAS No. :	2412-58-0	MDL No. :	MFCD00047648
Formula :	C10H11N	Boiling Point :	-
Linear Structure Formula :	C9H8(CH3)N	InChI Key :	JZZLDIIDMFCOGF-UHFFFAOYSA-N
M.W :	145.20	Pubchem ID :	231502
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.89
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	0.966 mg/ml ; 0.00665 mol/l
Class :	Soluble
Log S (Ali) :	-1.51
Solubility :	4.46 mg/ml ; 0.0307 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0344 mg/ml ; 0.000237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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

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