3,7-Dimethylocta-2,6-dienal

Introduction

CAS No. :	5392-40-5	MDL No. :	MFCD00006997
Formula :	C10H16O	Boiling Point :	-
Linear Structure Formula :	OHCC2H(CH3)C2H4CHC(CH3)2	InChI Key :	WTEVQBCEXWBHNA-JXMROGBWSA-N
M.W :	152.23	Pubchem ID :	638011
Synonyms :	Geranialdehyde	Chemical Name :	3,7-Dimethylocta-2,6-dienal

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.44
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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.567 mg/ml ; 0.00373 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.134 mg/ml ; 0.000883 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.66 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P272-P273-P280-P302+P352-P305+P351+P338-P333+P313-P337+P313-P501	UN#:	N/A
Hazard Statements:	H315-H317-H319-H401	Packing Group:	N/A
GHS Pictogram:

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