772-38-3 1-(tert-Butyl)-4-ethynylbenzene

Introduction

CAS No. :	772-38-3	MDL No. :	MFCD00190197
Formula :	C12H14	Boiling Point :	-
Linear Structure Formula :	C6H4(C(CH3)3)CCH	InChI Key :	ZSYQVVKVKBVHIL-UHFFFAOYSA-N
M.W :	158.24	Pubchem ID :	2757302
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.65
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) :	-3.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	5.05
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	4.96
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.91

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.00781 mg/ml ; 0.0000494 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.79
Solubility :	0.00256 mg/ml ; 0.0000162 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0333 mg/ml ; 0.00021 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3082
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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