1-Chloro-6,6-dimethylhept-2-en-4-yne

Introduction

CAS No. :	126764-17-8	MDL No. :	MFCD04039160
Formula :	C9H13Cl	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZIXABMZBMHDFEZ-GQCTYLIASA-N
M.W :	156.65	Pubchem ID :	11389521
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.6
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.206 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.134 mg/ml ; 0.000853 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.841 mg/ml ; 0.00537 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P302+P352-P305+P351+P338-P321-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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