888720-29-4 4-Chloropyrrolo[2,1-f][1,2,4]triazine

Introduction

CAS No. :	888720-29-4	MDL No. :	MFCD11519387
Formula :	C6H4ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONTLBVKRDUFQFP-UHFFFAOYSA-N
M.W :	153.57	Pubchem ID :	21081683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.0
TPSA :	30.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.733 mg/ml ; 0.00477 mol/l
Class :	Soluble
Log S (Ali) :	-1.61
Solubility :	3.8 mg/ml ; 0.0247 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.747 mg/ml ; 0.00486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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