1-Chloro-4-(trimethoxymethyl)benzene

Introduction

CAS No. :	22911-21-3	MDL No. :	MFCD16112439
Formula :	C10H13ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWUAATUKQFPYJN-UHFFFAOYSA-N
M.W :	216.66	Pubchem ID :	12287601
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.98
TPSA :	27.69 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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.187 mg/ml ; 0.000864 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.156 mg/ml ; 0.000721 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0765 mg/ml ; 0.000353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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