1-Pyrenebutyric acid

Introduction

CAS No. :	3443-45-6	MDL No. :	MFCD00004141
Formula :	C20H16O2	Boiling Point :	-
Linear Structure Formula :	C16H9(CH2)3COOH	InChI Key :	QXYRRCOJHNZVDJ-UHFFFAOYSA-N
M.W :	288.34	Pubchem ID :	76977
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.3
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	5.15
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	4.33
Log Po/w (SILICOS-IT) :	5.26
Consensus Log Po/w :	4.46

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00206 mg/ml ; 0.00000714 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.68
Solubility :	0.000604 mg/ml ; 0.0000021 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.17
Solubility :	0.0000197 mg/ml ; 0.0000000684 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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

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