N-Methylformanilide

Introduction

CAS No. :	93-61-8	MDL No. :	MFCD00003283
Formula :	C8H9NO	Boiling Point :	-
Linear Structure Formula :	(CH3)(C6H5)NCHO	InChI Key :	JIKUXBYRTXDNIY-UHFFFAOYSA-N
M.W :	135.16	Pubchem ID :	66737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.24
TPSA :	20.31 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	2.85 mg/ml ; 0.0211 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	10.5 mg/ml ; 0.0778 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.24 mg/ml ; 0.00918 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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