Methyl 3-oxohept-6-ynoate

Introduction

CAS No. :	100330-50-5	MDL No. :	MFCD24688654
Formula :	C8H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSZWYTRZAPFGTG-UHFFFAOYSA-N
M.W :	154.16	Pubchem ID :	10351886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.22
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	26.3 mg/ml ; 0.171 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	16.9 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	10.0 mg/ml ; 0.065 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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