1-Pyrenecarboxaldehyde

Introduction

CAS No. :	3029-19-4	MDL No. :	MFCD00004139
Formula :	C17H10O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RCYFOPUXRMOLQM-UHFFFAOYSA-N
M.W :	230.26	Pubchem ID :	232848
Synonyms :		Chemical Name :	1-Pyrenecarboxaldehyde

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.53
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	4.4
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	4.94
Consensus Log Po/w :	3.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.005 mg/ml ; 0.0000217 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.53
Solubility :	0.00684 mg/ml ; 0.0000297 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.54
Solubility :	0.0000666 mg/ml ; 0.000000289 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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

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