3-Iodo-1-trityl-1H-1,2,4-triazole

Introduction

CAS No. :	151899-62-6	MDL No. :	MFCD22571542
Formula :	C21H16IN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QHQHALMULRXBKM-UHFFFAOYSA-N
M.W :	437.28	Pubchem ID :	54228642
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.34
TPSA :	30.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	5.46
Log Po/w (WLOGP) :	4.72
Log Po/w (MLOGP) :	4.72
Log Po/w (SILICOS-IT) :	4.73
Consensus Log Po/w :	4.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.41
Solubility :	0.000171 mg/ml ; 0.000000391 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.86
Solubility :	0.000601 mg/ml ; 0.00000137 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.47
Solubility :	0.00000147 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.18

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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