2-(Dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide hydrochloride

Introduction

CAS No. :	344458-15-7	MDL No. :	MFCD16618379
Formula :	C17H18ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RURAZZMDMNRXMI-UHFFFAOYSA-N
M.W :	331.80	Pubchem ID :	16760621
Synonyms :	PJ-34 (hydrochloride);PJ34 hydrochloride	Chemical Name :	2-(Dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	95.86
TPSA :	65.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0718 mg/ml ; 0.000216 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.099 mg/ml ; 0.000299 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000537 mg/ml ; 0.00000162 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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