3,7-Dimethyloct-6-en-1-yn-3-ol

Introduction

CAS No. :	29171-20-8	MDL No. :	MFCD00129075
Formula :	C10H16O	Boiling Point :	-
Linear Structure Formula :	(CH3)2CCHCH2CH2C(OH)(CH3)CCH	InChI Key :	YWTIDNZYLFTNQQ-UHFFFAOYSA-N
M.W :	152.23	Pubchem ID :	62842
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.07
TPSA :	20.23 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.62 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-2.26
Solubility :	0.839 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	5.04 mg/ml ; 0.0331 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.42

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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