Isopropyl palmitate

Introduction

CAS No. :	142-91-6	MDL No. :	MFCD00008993
Formula :	C19H38O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUGNVMKQXJXZCD-UHFFFAOYSA-N
M.W :	298.50	Pubchem ID :	8907
Synonyms :	Propan-2-yl hexadecanoate	Chemical Name :	Isopropyl palmitate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.95
Num. rotatable bonds :	16
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.73
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
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) :	-2.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.15
Log Po/w (XLOGP3) :	8.18
Log Po/w (WLOGP) :	6.42
Log Po/w (MLOGP) :	4.91
Log Po/w (SILICOS-IT) :	6.54
Consensus Log Po/w :	6.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.79
Solubility :	0.000486 mg/ml ; 0.00000163 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.59
Solubility :	0.000000764 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.44
Solubility :	0.000109 mg/ml ; 0.000000366 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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