Trimesoylchloride

Introduction

CAS No. :	4422-95-1	MDL No. :	MFCD00000679
Formula :	C9H3Cl3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UWCPYKQBIPYOLX-UHFFFAOYSA-N
M.W :	265.48	Pubchem ID :	78138
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.99
TPSA :	51.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0464 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0165 mg/ml ; 0.0000621 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0214 mg/ml ; 0.0000807 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.36

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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