Ethyl 2,4-dichloropyrrolo[2,1-f]-[1,2,4]triazine-6-carboxylate

Introduction

CAS No. :	1363381-75-2	MDL No. :	MFCD21642058
Formula :	C9H7Cl2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPKDURIJRBYACA-UHFFFAOYSA-N
M.W :	260.08	Pubchem ID :	72207781
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.09
TPSA :	56.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.137 mg/ml ; 0.000528 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.108 mg/ml ; 0.000413 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0966 mg/ml ; 0.000372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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