N-(3-Nitrophenyl)acrylamide

Introduction

CAS No. :	17090-15-2	MDL No. :	MFCD00595891
Formula :	C9H8N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PJASPDPXLKIZHB-UHFFFAOYSA-N
M.W :	192.17	Pubchem ID :	12531248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.91
TPSA :	74.92 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 :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.797 mg/ml ; 0.00415 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.105 mg/ml ; 0.000547 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.14 mg/ml ; 0.00592 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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