9-(Bromomethyl)acridine

Introduction

CAS No. :	1556-34-9	MDL No. :	MFCD01321146
Formula :	C14H10BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZFYKBHQWLWIBI-UHFFFAOYSA-N
M.W :	272.14	Pubchem ID :	150930
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 :	0.0
Molar Refractivity :	72.09
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	3.71
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	3.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.69
Solubility :	0.00561 mg/ml ; 0.0000206 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.07
Solubility :	0.0234 mg/ml ; 0.0000859 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.63
Solubility :	0.0000634 mg/ml ; 0.000000233 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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