1,3,5-Triazine

Introduction

CAS No. :	290-87-9	MDL No. :	MFCD00006044
Formula :	C3H3N3	Boiling Point :	-
Linear Structure Formula :	(HCN)3	InChI Key :	JIHQDMXYYFUGFV-UHFFFAOYSA-N
M.W :	81.08	Pubchem ID :	9262
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	19.83
TPSA :	38.67 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-1.44
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	5.63 mg/ml ; 0.0695 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	26.4 mg/ml ; 0.325 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	5.57 mg/ml ; 0.0687 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P501-P201-P264-P280-P308+P313-P305+P351+P338+P310	UN#:	2928
Hazard Statements:	H302-H315-H318-H360	Packing Group:	Ⅱ
GHS Pictogram:

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