5-(4'-Methyl-[1,1'-biphenyl]-2-yl)-1-trityl-1H-tetrazole

Introduction

CAS No. :	124750-53-4	MDL No. :	MFCD00665220
Formula :	C33H26N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSBYTGRKIKIRRJ-UHFFFAOYSA-N
M.W :	478.59	Pubchem ID :	10152019
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	35
Fraction Csp3 :	0.06
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	148.26
TPSA :	43.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.1
Log Po/w (XLOGP3) :	7.99
Log Po/w (WLOGP) :	7.16
Log Po/w (MLOGP) :	6.65
Log Po/w (SILICOS-IT) :	6.78
Consensus Log Po/w :	6.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.14
Solubility :	0.00000343 mg/ml ; 0.0000000072 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.76
Solubility :	0.000000835 mg/ml ; 0.0000000018 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.53
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.08

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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