(S)-1-(3-(Tert-butyl)-2,3-dihydrobenzo[d][1,3]oxaphosphol-4-yl)-2,5-diphenyl-1H-pyrrole

Introduction

CAS No. :	1683581-58-9	MDL No. :	MFCD31707610
Formula :	C27H26NOP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJXNLTFQUPGVAM-SSEXGKCCSA-N
M.W :	411.48	Pubchem ID :	132850092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.19
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	128.95
TPSA :	27.75 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.12
Log Po/w (XLOGP3) :	6.04
Log Po/w (WLOGP) :	7.07
Log Po/w (MLOGP) :	5.07
Log Po/w (SILICOS-IT) :	7.14
Consensus Log Po/w :	5.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.5
Solubility :	0.00013 mg/ml ; 0.000000316 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.4
Solubility :	0.000163 mg/ml ; 0.000000397 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.58
Solubility :	0.000000109 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.66

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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