Dodec-1-ene

Introduction

CAS No. :	112-41-4	MDL No. :	MFCD00008961
Formula :	C12H24	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)9CHCH2	InChI Key :	CRSBERNSMYQZNG-UHFFFAOYSA-N
M.W :	168.32	Pubchem ID :	8183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.32
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.64
Log Po/w (XLOGP3) :	6.78
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	5.25
Log Po/w (SILICOS-IT) :	4.43
Consensus Log Po/w :	4.96

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.00463 mg/ml ; 0.0000275 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.59
Solubility :	0.0000436 mg/ml ; 0.000000259 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.00754 mg/ml ; 0.0000448 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.16

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P261-P273-P210-P271-P264-P280-P302+P352-P370+P378-P391-P331-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310-P304+P340+P312-P403+P233-P403+P235-P405	UN#:	3082
Hazard Statements:	H315-H319-H336-H304-H410-H227	Packing Group:	Ⅲ
GHS Pictogram:

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