112-84-5 cis-13-Docosenamide

Introduction

CAS No. :	112-84-5	MDL No. :	MFCD00882379
Formula :	C22H43NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UAUDZVJPLUQNMU-KTKRTIGZSA-N
M.W :	337.58	Pubchem ID :	5365371
Synonyms :		Chemical Name :	cis-13-Docosenamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	19
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.3
TPSA :	43.09 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) :	-1.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.1
Log Po/w (XLOGP3) :	9.16
Log Po/w (WLOGP) :	7.07
Log Po/w (MLOGP) :	5.06
Log Po/w (SILICOS-IT) :	7.47
Consensus Log Po/w :	6.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.45
Solubility :	0.00012 mg/ml ; 0.000000355 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.96
Solubility :	0.0000000369 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.2
Solubility :	0.0000213 mg/ml ; 0.000000063 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.44

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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