tert-Butyl (3-(hydroxymethyl)phenyl)carbamate

Introduction

CAS No. :	118684-31-4	MDL No. :	MFCD04974269
Formula :	C12H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OPMWQSDBBSURGY-UHFFFAOYSA-N
M.W :	223.27	Pubchem ID :	14523557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.82
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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.803 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.296 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.145 mg/ml ; 0.000652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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