2049-95-8 tert-Pentylbenzene

Introduction

CAS No. :	2049-95-8	MDL No. :	MFCD00015187
Formula :	C11H16	Boiling Point :	-
Linear Structure Formula :	C6H5C(CH3)2C2H5	InChI Key :	QHTJSSMHBLGUHV-UHFFFAOYSA-N
M.W :	148.24	Pubchem ID :	16295
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.52
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	4.65
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	4.77
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.74

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0162 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (Ali) :	-4.38
Solubility :	0.00623 mg/ml ; 0.000042 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0151 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P273-P240-P210-P233-P243-P241-P242-P280-P370+P378-P312-P391-P303+P361+P353-P403+P235	UN#:	3295
Hazard Statements:	H303-H411-H225	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine