Methyl 4-((1H-1,2,4-triazol-3-yl)methyl)benzoate

Introduction

CAS No. :	1785765-04-9	MDL No. :	MFCD26526981
Formula :	C11H11N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TYFFOCNYTODYNV-UHFFFAOYSA-N
M.W :	217.22	Pubchem ID :	84220682
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.12
TPSA :	67.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.591 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.311 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0294 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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

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