1-Pyrenemethanol

Introduction

CAS No. :	24463-15-8	MDL No. :	MFCD00029252
Formula :	C17H12O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NGDMLQSGYUCLDC-UHFFFAOYSA-N
M.W :	232.28	Pubchem ID :	104977
Synonyms :		Chemical Name :	1-Pyrenemethanol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.27
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.00675 mg/ml ; 0.0000291 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.37
Solubility :	0.01 mg/ml ; 0.0000431 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.42
Solubility :	0.0000883 mg/ml ; 0.00000038 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:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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