7-(Hydroxyimino)-N-phenyl-7,7a-dihydrocyclopropa[b]chromene-1a(1H)-carboxamide

Introduction

CAS No. :	179068-02-1	MDL No. :	MFCD00947860
Formula :	C17H14N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	294.30	Pubchem ID :	-
Synonyms :		Chemical Name :	7-(Hydroxyimino)-N-phenyl-7,7a-dihydrocyclopropa[b]chromene-1a(1H)-carboxamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.57
TPSA :	70.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0968 mg/ml ; 0.000329 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0591 mg/ml ; 0.000201 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00319 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.64

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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