17422-74-1 4-Oxo-4H-chromene-3-carbaldehyde

Introduction

CAS No. :	17422-74-1	MDL No. :	MFCD00014667
Formula :	C10H6O3	Boiling Point :	-
Linear Structure Formula :	C9H5O(O)CHO	InChI Key :	FSMYWBQIMDSGQP-UHFFFAOYSA-N
M.W :	174.15	Pubchem ID :	87112
Synonyms :		Chemical Name :	4-Oxo-4H-chromene-3-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.87
TPSA :	47.28 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.12 mg/ml ; 0.00643 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	2.7 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0484 mg/ml ; 0.000278 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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

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