N-Phenylformamide

Introduction

CAS No. :	103-70-8	MDL No. :	MFCD00003276
Formula :	C7H7NO	Boiling Point :	-
Linear Structure Formula :	HC(O)NHC6H5	InChI Key :	DYDNPESBYVVLBO-UHFFFAOYSA-N
M.W :	121.14	Pubchem ID :	7671
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.34
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	2.7 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	5.88 mg/ml ; 0.0485 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.542 mg/ml ; 0.00448 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:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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