(Z)-Hexadec-9-enoic acid

Introduction

CAS No. :	373-49-9	MDL No. :	MFCD00004437
Formula :	C16H30O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SECPZKHBENQXJG-FPLPWBNLSA-N
M.W :	254.41	Pubchem ID :	445638
Synonyms :	Hexadecenoic acid (cis-9);POA;cis-Palmitoleic acid;9-cis-Hexadecenoic acid;cis-9-Hexadecenoic acid;(Z)-Hexadec-9-enoic acid;373-49-9;C16:1 (cis-9) fatty acid;Palmitoleate	Chemical Name :	(Z)-Hexadec-9-enoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.81
Num. rotatable bonds :	13
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.32
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	6.58
Log Po/w (WLOGP) :	5.33
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	5.07
Consensus Log Po/w :	4.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00502 mg/ml ; 0.0000197 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.16
Solubility :	0.0000175 mg/ml ; 0.0000000688 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00649 mg/ml ; 0.0000255 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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