8-Nitrotryptanthrin

Introduction

CAS No. :	77603-42-0	MDL No. :	MFCD00618023
Formula :	C15H7N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFMQJYHLIUACCG-UHFFFAOYSA-N
M.W :	293.23	Pubchem ID :	478573
Synonyms :	8-Nitrotryptanthrin	Chemical Name :	8-Nitrotryptanthrin

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.59
TPSA :	97.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.142 mg/ml ; 0.000485 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0816 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.0102 mg/ml ; 0.0000347 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

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

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