3,7-Dimethyloct-6-enal

Introduction

CAS No. :	106-23-0	MDL No. :	MFCD00038090
Formula :	C10H18O	Boiling Point :	-
Linear Structure Formula :	(CH3)2CCHCH2CH2CH(CH3)CH2COH	InChI Key :	NEHNMFOYXAPHSD-UHFFFAOYSA-N
M.W :	154.25	Pubchem ID :	7794
Synonyms :		Chemical Name :	3,7-Dimethyloct-6-enal

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.91
TPSA :	17.07 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) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.94

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 :	0.204 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.0201 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.726 mg/ml ; 0.00471 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3082
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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