3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone

Introduction

CAS No. :	134308-13-7	MDL No. :	MFCD00866569
Formula :	C14H11NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIQPIUSUKVNLNT-UHFFFAOYSA-N
M.W :	273.24	Pubchem ID :	4659569
Synonyms :	Ro 40-7592	Chemical Name :	3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.15
TPSA :	103.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0378 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (Ali) :	-5.15
Solubility :	0.00195 mg/ml ; 0.00000715 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0903 mg/ml ; 0.00033 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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