(E)-3-(3-(4-Fluorophenyl)-1-isopropyl-1H-indol-2-yl)acrylaldehyde

Introduction

CAS No. :	93957-50-7	MDL No. :	MFCD03840863
Formula :	C20H18FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVWHSTKQJBIYCK-VMPITWQZSA-N
M.W :	307.36	Pubchem ID :	9926593
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.31
TPSA :	22.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	5.55
Log Po/w (MLOGP) :	3.81
Log Po/w (SILICOS-IT) :	5.28
Consensus Log Po/w :	4.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00607 mg/ml ; 0.0000197 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.53
Solubility :	0.00913 mg/ml ; 0.0000297 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.1
Solubility :	0.000244 mg/ml ; 0.000000793 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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