9-(Chloromethyl)anthracene

Introduction

CAS No. :	24463-19-2	MDL No. :	MFCD00001263
Formula :	C15H11Cl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCVRSXXPGXRVEZ-UHFFFAOYSA-N
M.W :	226.70	Pubchem ID :	32385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.22
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	4.31
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	4.76
Log Po/w (SILICOS-IT) :	5.02
Consensus Log Po/w :	4.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.0065 mg/ml ; 0.0000287 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.02
Solubility :	0.0215 mg/ml ; 0.0000947 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.78
Solubility :	0.000038 mg/ml ; 0.000000167 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.24

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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