Isopropyl dodecanoate

Introduction

CAS No. :	10233-13-3	MDL No. :	MFCD00451146
Formula :	C15H30O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UJPPXNXOEVDSRW-UHFFFAOYSA-N
M.W :	242.40	Pubchem ID :	25068
Synonyms :		Chemical Name :	Isopropyl dodecanoate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	12
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.5
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.29
Log Po/w (XLOGP3) :	6.21
Log Po/w (WLOGP) :	4.86
Log Po/w (MLOGP) :	3.94
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	4.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.00834 mg/ml ; 0.0000344 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.55
Solubility :	0.0000687 mg/ml ; 0.000000283 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.83
Solubility :	0.00355 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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