5-Phenyl-2-(2-phenylpropan-2-yl)-2H-tetrazole

Introduction

CAS No. :	165670-57-5	MDL No. :	MFCD05996221
Formula :	C16H16N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRWNVNYVNZBWDD-UHFFFAOYSA-N
M.W :	264.33	Pubchem ID :	1289594
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.19
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.5
TPSA :	43.6 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.0103 mg/ml ; 0.0000388 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.59
Solubility :	0.00685 mg/ml ; 0.0000259 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.52
Solubility :	0.000791 mg/ml ; 0.00000299 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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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