1-Ethynyl-4-isopropylbenzene

Introduction

CAS No. :	23152-99-0	MDL No. :	MFCD03839988
Formula :	C11H12	Boiling Point :	-
Linear Structure Formula :	(CH3)2CHC6H4CCH	InChI Key :	CODCGGILXPHCLE-UHFFFAOYSA-N
M.W :	144.21	Pubchem ID :	637501
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.96
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) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	4.68
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.038 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.03 mg/ml ; 0.000208 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.0759 mg/ml ; 0.000526 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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