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

Introduction

CAS No. :	124750-51-2	MDL No. :	MFCD00665221
Formula :	C33H25BrN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTFVTXDWDFIQEU-UHFFFAOYSA-N
M.W :	557.48	Pubchem ID :	10053461
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	35
Fraction Csp3 :	0.06
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	156.13
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) :	-3.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.22
Log Po/w (XLOGP3) :	8.19
Log Po/w (WLOGP) :	7.59
Log Po/w (MLOGP) :	6.93
Log Po/w (SILICOS-IT) :	7.32
Consensus Log Po/w :	6.85

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.68
Solubility :	0.00000118 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.97
Solubility :	0.000000603 mg/ml ; 0.0000000011 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-13.31
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.17

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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