1-Pyrenecarboxylic acid

Introduction

CAS No. :	19694-02-1	MDL No. :	MFCD00192424
Formula :	C17H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HYISVWRHTUCNCS-UHFFFAOYSA-N
M.W :	246.26	Pubchem ID :	125395
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.11
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	4.96
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	3.9
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.0022 mg/ml ; 0.00000894 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.48
Solubility :	0.000813 mg/ml ; 0.0000033 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.96
Solubility :	0.000269 mg/ml ; 0.00000109 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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