1-Hydroxyhept-6-yn-3-one

Introduction

CAS No. :	1450754-40-1	MDL No. :	MFCD29041964
Formula :	C7H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZQZAQQAINFKNQT-UHFFFAOYSA-N
M.W :	126.15	Pubchem ID :	101043814
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.29
TPSA :	37.3 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.18
Solubility :	84.2 mg/ml ; 0.668 mol/l
Class :	Very soluble
Log S (Ali) :	-0.03
Solubility :	117.0 mg/ml ; 0.926 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	15.4 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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

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