4,4'-Dimethoxytrityl chloride

Introduction

CAS No. :	40615-36-9	MDL No. :	MFCD00008409
Formula :	C21H19ClO2	Boiling Point :	No data available
Linear Structure Formula :	C6H5C(C6H4OCH3)2Cl	InChI Key :	JBWYRBLDOOOJEU-UHFFFAOYSA-N
M.W :	338.83	Pubchem ID :	96831
Synonyms :		Chemical Name :	4,4'-Dimethoxytrityl chloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.05
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	5.43
Log Po/w (WLOGP) :	5.13
Log Po/w (MLOGP) :	4.6
Log Po/w (SILICOS-IT) :	5.58
Consensus Log Po/w :	4.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.59
Solubility :	0.000878 mg/ml ; 0.00000259 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.000904 mg/ml ; 0.00000267 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.32
Solubility :	0.00000163 mg/ml ; 0.0000000048 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P271-P272-P273-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P333+P313-P362+P364-P391-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H314-H317-H335-H411	Packing Group:	Ⅱ
GHS Pictogram:

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