138417-35-3 5-(4-Fluorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol

Introduction

CAS No. :	138417-35-3	MDL No. :	MFCD01940414
Formula :	C9H8FN3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APKMKRLELRQWEB-UHFFFAOYSA-N
M.W :	209.24	Pubchem ID :	975168
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.93
TPSA :	69.51 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.413 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.377 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0961 mg/ml ; 0.000459 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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