423165-07-5|exo-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane

Introduction

CAS No. :	423165-07-5	MDL No. :	MFCD12912695
Formula :	C13H22N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CEIRCCADSFHOQD-FOSCPWQOSA-N
M.W :	234.34	Pubchem ID :	11356762
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.85
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.16
TPSA :	42.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.908 mg/ml ; 0.00387 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.66 mg/ml ; 0.00707 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.654 mg/ml ; 0.00279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.21

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

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