(S)-tert-Butyl (1-(3-chlorophenyl)-2-hydroxyethyl)carbamate

Introduction

CAS No. :	1379546-46-9	MDL No. :	MFCD25541593
Formula :	C13H18ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWYMATJMMKRYJJ-LLVKDONJSA-N
M.W :	271.74	Pubchem ID :	73425543
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.94
TPSA :	58.56 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.352 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.145 mg/ml ; 0.000535 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.039 mg/ml ; 0.000144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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