2-Phenylisoindolin-1-one

Introduction

CAS No. :	5388-42-1	MDL No. :	MFCD00023020
Formula :	C14H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIWLYGQHSKZFAQ-UHFFFAOYSA-N
M.W :	209.24	Pubchem ID :	97035
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.54
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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0929 mg/ml ; 0.000444 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.316 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.0042 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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