1-Hydroxypyrene

Introduction

CAS No. :	5315-79-7	MDL No. :	MFCD00044543
Formula :	C16H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIJNHUAPTJVVNQ-UHFFFAOYSA-N
M.W :	218.25	Pubchem ID :	21387
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.17
TPSA :	20.23 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) :	-4.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	4.64
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00336 mg/ml ; 0.0000154 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.79
Solubility :	0.00353 mg/ml ; 0.0000162 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.01
Solubility :	0.000211 mg/ml ; 0.000000966 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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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