28735-21-9 3-(Methylthio)-as-Triazine

Introduction

CAS No. :	28735-21-9	MDL No. :	MFCD00490024
Formula :	C4H5N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NFHGWQLAJYTULJ-UHFFFAOYSA-N
M.W :	127.17	Pubchem ID :	321839
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.55
TPSA :	63.97 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-0.32
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	9.16 mg/ml ; 0.072 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	14.7 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	2.33 mg/ml ; 0.0183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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