Phenanthridin-6(5H)-one

Introduction

CAS No. :	1015-89-0	MDL No. :	MFCD00004988
Formula :	C13H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZFVLEJOHSLEFR-UHFFFAOYSA-N
M.W :	195.22	Pubchem ID :	1853
Synonyms :	NSC 11021;NSC 61083;6(5H)-Phenanthridinone, NSC 11021, NSC 40943, NSC 61083;NSC 40943	Chemical Name :	Phenanthridin-6(5H)-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.07
TPSA :	32.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.0999 mg/ml ; 0.000512 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.314 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00101 mg/ml ; 0.00000516 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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