2-Chloro-4,6-di-p-tolyl-1,3,5-triazine

Introduction

CAS No. :	21902-34-1	MDL No. :	MFCD29071841
Formula :	C17H14ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPSLMIOUKRPZDC-UHFFFAOYSA-N
M.W :	295.77	Pubchem ID :	30851
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.64
TPSA :	38.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	4.99
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	5.05
Consensus Log Po/w :	4.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.32
Solubility :	0.00142 mg/ml ; 0.00000479 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.54
Solubility :	0.00085 mg/ml ; 0.00000287 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.7
Solubility :	0.00000597 mg/ml ; 0.0000000202 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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