tert-Butyl (3-hydroxy-3-phenylpropyl)carbamate

Introduction

CAS No. :	257892-43-6	MDL No. :	MFCD09026397
Formula :	C14H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHMCJSCAZCSSEM-UHFFFAOYSA-N
M.W :	251.32	Pubchem ID :	15431788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.73
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.751 mg/ml ; 0.00299 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.256 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.058 mg/ml ; 0.000231 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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