1268488-70-5 4,7,10,13,16,19,22,25,28-Nonaoxahentriacontane-1,31-dioic acid

Introduction

CAS No. :	1268488-70-5	MDL No. :	MFCD11041130
Formula :	C22H42O13	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MZPXCHJGEDEJHQ-UHFFFAOYSA-N
M.W :	514.56	Pubchem ID :	51340936
Synonyms :		Chemical Name :	4,7,10,13,16,19,22,25,28-Nonaoxahentriacontane-1,31-dioic acid

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	30
Num. H-bond acceptors :	13.0
Num. H-bond donors :	2.0
Molar Refractivity :	121.18
TPSA :	157.67 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.89
Log Po/w (XLOGP3) :	-2.11
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	-2.49
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	0.7

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.28
Solubility :	978.0 mg/ml ; 1.9 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.67
Solubility :	109.0 mg/ml ; 0.212 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.033 mg/ml ; 0.0000641 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.26

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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