8-Methyl-8-azabicyclo[3.2.1]oct-3-ene

Introduction

CAS No. :	529-18-0	MDL No. :	MFCD19690693
Formula :	C8H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNHFKJBXKFGPIY-UHFFFAOYSA-N
M.W :	123.20	Pubchem ID :	564942
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.68
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	3.29 mg/ml ; 0.0267 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	7.47 mg/ml ; 0.0606 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	33.3 mg/ml ; 0.27 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.36

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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