(1-Ethynylcyclopropyl)benzene

Introduction

CAS No. :	139633-98-0	MDL No. :	MFCD11109424
Formula :	C11H10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JZMJNHMUPFGYFK-UHFFFAOYSA-N
M.W :	142.20	Pubchem ID :	15744366
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 :	46.57
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) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.134 mg/ml ; 0.000944 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.231 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.0758 mg/ml ; 0.000533 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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