76686-84-5 3-(1H-1,2,4-Triazol-1-yl)propanoic acid

Introduction

CAS No. :	76686-84-5	MDL No. :	MFCD02932735
Formula :	C5H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KIJGYTNIFKJHJQ-UHFFFAOYSA-N
M.W :	141.13	Pubchem ID :	565945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.67
TPSA :	68.01 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	-0.57
Log Po/w (WLOGP) :	-0.25
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	-0.54
Consensus Log Po/w :	-0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	41.9 mg/ml ; 0.297 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	57.8 mg/ml ; 0.409 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.19
Solubility :	90.3 mg/ml ; 0.64 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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