3-(p-Tolyl)acrylaldehyde

Introduction

CAS No. :	1504-75-2	MDL No. :	N/A
Formula :	C10H10O	Boiling Point :	-
Linear Structure Formula :	CH3C6H4CHCHCOH	InChI Key :	DKOUYOVAEBQFHU-NSCUHMNNSA-N
M.W :	146.19	Pubchem ID :	5371802
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.51
TPSA :	17.07 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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.529 mg/ml ; 0.00362 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	0.813 mg/ml ; 0.00556 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.231 mg/ml ; 0.00158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P272-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P370+P378-P403+P233-P501	UN#:	N/A
Hazard Statements:	H227-H312-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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