9-Anthracenemethanol

Introduction

CAS No. :	1468-95-7	MDL No. :	MFCD00001264
Formula :	C15H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCJNNHDZTLRSGN-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	73848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.58
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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0491 mg/ml ; 0.000236 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.154 mg/ml ; 0.00074 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.000543 mg/ml ; 0.00000261 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P280-P308+P313-P405	UN#:	N/A
Hazard Statements:	H341	Packing Group:	N/A
GHS Pictogram:

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