1,4,5,8-Naphthalenetetracarboxylic dianhydride

Introduction

CAS No. :	81-30-1	MDL No. :	MFCD00006915
Formula :	C14H4O6	Boiling Point :	No data available
Linear Structure Formula :	(C10H4)(OCOCO)2	InChI Key :	YTVNOVQHSGMMOV-UHFFFAOYSA-N
M.W :	268.18	Pubchem ID :	6678
Synonyms :		Chemical Name :	1,4,5,8-Naphthalenetetracarboxylic dianhydride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.44
TPSA :	86.74 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.225 mg/ml ; 0.000839 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.118 mg/ml ; 0.000442 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0164 mg/ml ; 0.0000612 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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