2-(3',3'-Dimethyl-6-nitrospiro[chromene-2,2'-indolin]-1'-yl)ethanol

Introduction

CAS No. :	16111-07-2	MDL No. :	MFCD00369031
Formula :	C20H20N2O4	Boiling Point :	No data available
Linear Structure Formula :	C6H4N(CH2CH2OH)C9H5O(NO2)C(CH3)2	InChI Key :	FGJPKPQMQFZPJY-UHFFFAOYSA-N
M.W :	352.38	Pubchem ID :	3104858
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.75
TPSA :	78.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.00643 mg/ml ; 0.0000183 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.43
Solubility :	0.0013 mg/ml ; 0.00000368 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00395 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.55

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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