Isopropyl tetradecanoate

Introduction

CAS No. :	110-27-0	MDL No. :	MFCD00008982
Formula :	C17H34O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AXISYYRBXTVTFY-UHFFFAOYSA-N
M.W :	270.45	Pubchem ID :	8042
Synonyms :	IPM	Chemical Name :	Isopropyl tetradecanoate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	14
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.12
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) :	-2.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.68
Log Po/w (XLOGP3) :	7.21
Log Po/w (WLOGP) :	5.64
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	5.67
Consensus Log Po/w :	5.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00198 mg/ml ; 0.00000733 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.59
Solubility :	0.00000703 mg/ml ; 0.000000026 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.64
Solubility :	0.000624 mg/ml ; 0.00000231 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H412	Packing Group:	N/A
GHS Pictogram:

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