tert-Butyl (2-chloroethyl)(methyl)carbamate

Introduction

CAS No. :	220074-38-4	MDL No. :	MFCD20624610
Formula :	C8H16ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQFOCOGVVYWWRJ-UHFFFAOYSA-N
M.W :	193.67	Pubchem ID :	59840485
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.97
TPSA :	29.54 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.2 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	2.25 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.26 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3265
Hazard Statements:	H302-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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