623-65-4 Palmitic anhydride

Introduction

CAS No. :	623-65-4	MDL No. :	MFCD00008992
Formula :	C32H62O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWZBEFCPZJWDKC-UHFFFAOYSA-N
M.W :	494.83	Pubchem ID :	69339
Synonyms :	Palmitic acid anhydride

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	30
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	157.42
TPSA :	43.37 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) :	1.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	7.88
Log Po/w (XLOGP3) :	14.55
Log Po/w (WLOGP) :	11.02
Log Po/w (MLOGP) :	7.0
Log Po/w (SILICOS-IT) :	12.03
Consensus Log Po/w :	10.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.09
Solubility :	0.0000000398 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-15.56
Solubility :	0.0 mg/ml ; 2.75e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.45
Solubility :	0.0000000017 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.6

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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