1-Pentadecene

Introduction

CAS No. :	13360-61-7	MDL No. :	MFCD00008987
Formula :	C15H30	Boiling Point :	-
Linear Structure Formula :	CH2CH2CH2CH2CH2CH2CHC8H17	InChI Key :	PJLHTVIBELQURV-UHFFFAOYSA-N
M.W :	210.40	Pubchem ID :	25913
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	12
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.74
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.31
Log Po/w (XLOGP3) :	8.41
Log Po/w (WLOGP) :	5.87
Log Po/w (MLOGP) :	6.04
Log Po/w (SILICOS-IT) :	5.76
Consensus Log Po/w :	6.08

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.65
Solubility :	0.00047 mg/ml ; 0.00000223 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.28
Solubility :	0.00000111 mg/ml ; 0.0000000053 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.000557 mg/ml ; 0.00000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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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