4-Chloro-1,3,5-triazin-2-amine

Introduction

CAS No. :	7709-13-9	MDL No. :	MFCD19203794
Formula :	C3H3ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULVNIJSKNRGBHX-UHFFFAOYSA-N
M.W :	130.54	Pubchem ID :	24381
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.24
TPSA :	64.69 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	3.47 mg/ml ; 0.0265 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	3.92 mg/ml ; 0.0301 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	4.13 mg/ml ; 0.0316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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